7QE2

Crystal structure of D-glucuronic acid bound to SN243

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-23
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 1
Unit cell lengths	63.230, 82.180, 93.180
Unit cell angles	66.74, 89.26, 89.34

Refinement procedure

Resolution	48.306 - 2.150
R-factor	0.1982
Rwork	0.196
R-free	0.23950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7qe1
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.310	48.310	2.210
High resolution limit [Å]	2.150	9.620	2.150
Rmerge	0.107	0.039	1.650
Rmeas	0.126	0.045	1.930
Rpim	0.067	0.023	0.996
Total number of observations	325221	3580	25025
Number of reflections	91233	957	6740
<I/σ(I)>	7.1	23.2	0.9
Completeness [%]	97.3	91.1	97.3
Redundancy	3.6	3.7	3.7
CC(1/2)	0.995	0.998	0.353

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.1 M MES pH 6.5, 0.01 M ZnSO4 and 25% PEG MME 550